Fulvoplumerin - Compound Card

Fulvoplumerin

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Fulvoplumerin

Structure
Zoomed Structure
  • Family: Plantae - Apocynaceae
  • Kingdom: Plantae
  • Class: Terpenoid
Canonical Smiles C/C=C/C=C/1\C=Cc2c1c(=O)occ2C(=O)OC
InChI InChI=1S/C14H12O4/c1-3-4-5-9-6-7-10-11(13(15)17-2)8-18-14(16)12(9)10/h3-8H,1-2H3/b4-3+,9-5+
InChIKey RFUJEBHESHKXKW-PRKJJMSOSA-N
Formula C14H12O4
HBA 4
HBD 0
MW 244.25
Rotatable Bonds 2
TPSA 56.51
LogP 2.41
Number Rings 2
Number Aromatic Rings 1
Heavy Atom Count 18
Formal Charge 0
Fraction CSP3 0.14
Exact Mass 244.07
Number of Lipinski Rule Violations 0
# Species Family Kingdom NCBI Taxonomy ID
1 Plumeria rubra Apocynaceae Plantae 62097

Showing of synonyms

  • Kuigoua GM, Kouam SF, et al. (2010). Minor secondary metabolic products from the stem bark of Plumeria rubra Linn. displaying antimicrobial activities. Planta medica,2010, 76(6), 620-625. [View] [PubMed]
Pubchem: 5281541
Kegg Ligand: C09778
Chebi: 5188
Nmrshiftdb2: 60072730
Bindingdb: 50480323

No compound-protein relationship available.

Structure

SMILES: C=C1C=Cc(c12)ccoc2=O

Level: 0

Mol. Weight: 244.25 g/mol

No bioactivities available.

Absorption

Caco-2 (logPapp)
-4.62
Human Oral Bioavailability 20%
Bioavailable
Human Intestinal Absorption
Absorbed
Madin-Darby Canine Kidney
-4.08
Human Oral Bioavailability 50%
Bioavailable
P-Glycoprotein Inhibitor
Inhibitor
P-Glycoprotein Substrate
Non-Substrate
Skin Permeability
-2.86

Distribution

Blood-Brain Barrier (CNS)
-
Blood-Brain Barrier
Penetrable
Fraction Unbound (Human)
0.87
Plasma Protein Binding
26.45
Steady State Volume of Distribution
-

Metabolism

Breast Cancer Resistance Protein
Inhibitor
CYP 1A2 Inhibitor
Non-Inhibitor
CYP 1A2 Substrate
Non-Substrate
CYP 2C19 Inhibitor
Non-Inhibitor
CYP 2C19 Substrate
Non-Substrate
CYP 2C9 Inhibitor
Non-Inhibitor
CYP 2C9 Substrate
Substrate
CYP 2D6 Inhibitor
Non-Inhibitor
CYP 2D6 Substrate
Non-Substrate
CYP 3A4 Inhibitor
Non-Inhibitor
CYP 3A4 Substrate
Non-Substrate
OATP1B1
Non-Inhibitor
OATP1B3
Non-Inhibitor

Excretion

Clearance
2.67
Organic Cation Transporter 2
Non-Inhibitor
Half-Life of Drug
-

Toxicity

AMES Mutagenesis
Safe
Avian
Safe
Bee
Safe
Bioconcentration Factor
0.9
Biodegradation
Safe
Carcinogenesis
Safe
Crustacean
Toxic
Liver Injury I (DILI)
Safe
Eye Corrosion
Safe
Eye Irritation
Toxic
Maximum Tolerated Dose
0.47
Liver Injury II
Toxic
hERG Blockers
Safe
Daphnia Maga
5.64
Micronucleos
Safe
NR-AhR
Safe
NR-AR
Safe
NR-AR-LBD
Safe
NR-Aromatase
Safe
NR-ER
Safe
NR-ER-LBD
Safe
NR-GR
Safe
NR-PPAR-gamma
Safe
NR-TR
Safe
T. Pyriformis
5.1
Rat (Acute)
2.13
Rat (Chronic Oral)
2.46
Fathead Minnow
4.8
Respiratory Disease
Toxic
Skin Sensitisation
Toxic
SR-ARE
Toxic
SR-ATAD5
Safe
SR-HSE
Safe
SR-MMP
Safe
SR-p53
Safe

General Properties

Boiling Point
366.84
Hydration Free Energy
-7.14
Log(D) at pH=7.4
2.15
Log(P)
3.03
Log S
-3.76
Log(Vapor Pressure)
-5.11
Melting Point
131.44
pKa Acid
7.43
pKa Basic
5.1
Protein Name UniProt ID Entry Name Species #Pharmacophore Points Probability (0.7 ≤ Tversky Score ≤ 1.0)
3',5'-cyclic-AMP phosphodiesterase 4D Q08499 PDE4D_HUMAN Homo sapiens 3 0.9579
3',5'-cyclic-AMP phosphodiesterase 4D Q08499 PDE4D_HUMAN Homo sapiens 3 0.9561
Trans-1,2-dihydrobenzene-1,2-diol dehydrogenase Q9TQS6 DHDH_MACFA Macaca fascicularis 3 0.9445
Heat shock protein HSP 90-alpha P07900 HS90A_HUMAN Homo sapiens 3 0.9395
Mycinamicin III 3''-O-methyltransferase Q49492 MYCF_MICGR Micromonospora griseorubida 2 0.9097
Steroid Delta-isomerase P07445 SDIS_PSEPU Pseudomonas putida 2 0.8793
Succinate dehydrogenase flavoprotein subunit P0AC41 SDHA_ECOLI Escherichia coli 3 0.8079
Acetylcholinesterase P21836 ACES_MOUSE Mus musculus 2 0.7961
Albumin P02768 ALBU_HUMAN Homo sapiens 3 0.7907
3',5'-cyclic-AMP phosphodiesterase 4D Q08499 PDE4D_HUMAN Homo sapiens 3 0.7883
Mycinamicin III 3''-O-methyltransferase Q49492 MYCF_MICGR Micromonospora griseorubida 2 0.7843
Beta-secretase 1 P56817 BACE1_HUMAN Homo sapiens 2 0.7799
Steroid Delta-isomerase P07445 SDIS_PSEPU Pseudomonas putida 2 0.7791
APH(2'')-Id O68183 O68183_ENTCA Enterococcus casseliflavus 3 0.7694
Carminomycin 4-O-methyltransferase DnrK Q06528 DNRK_STRPE Streptomyces peucetius 2 0.7640
Pancreatic alpha-amylase P04746 AMYP_HUMAN Homo sapiens 2 0.7617
AGAP003309-PA A0A1U7F4W2 A0A1U7F4W2_ANOGA Anopheles gambiae 3 0.7550
Steroid Delta-isomerase P07445 SDIS_PSEPU Pseudomonas putida 3 0.7534
Nuclear receptor subfamily 4immunitygroup A member 1 P22736 NR4A1_HUMAN Homo sapiens 2 0.7473
Polymerase acidic protein C3W5S0 C3W5S0_I09A0 Influenza A virus 2 0.7440
Steroid Delta-isomerase P07445 SDIS_PSEPU Pseudomonas putida 2 0.7409
Methionine aminopeptidase 1 P53582 MAP11_HUMAN Homo sapiens 2 0.7238
Kynurenine 3-monooxygenase P38169 KMO_YEAST Saccharomyces cerevisiae 2 0.7173
Thymidine kinase P0DTH5 KITH_HHV11 Human herpesvirus 1 2 0.7166
Mitochondrial poly(A) polymerase F1NBW0 F1NBW0_CHICK Gallus gallus 2 0.7152
Capsid protein Q9WBP8 Q9WBP8_9VIRU Adeno-associated virus - 1 2 0.7149
Bifunctional epoxide hydrolase 2 P34913 HYES_HUMAN Homo sapiens 2 0.7138
Serine/threonine-protein kinase SKY1 Q03656 SKY1_YEAST Saccharomyces cerevisiae 2 0.7108
Serine/threonine-protein kinase Chk2 O96017 CHK2_HUMAN Homo sapiens 2 0.7103
D-alanyl-D-alanine carboxypeptidase P15555 DAC_STRSR Streptomyces sp 2 0.7089
Fibroblast growth factor receptor 2 P21802 FGFR2_HUMAN Homo sapiens 2 0.7070
Glycogen synthase kinase-3 beta P49841 GSK3B_HUMAN Homo sapiens 2 0.7065
Aldo-keto reductase family 1 member D1 P51857 AK1D1_HUMAN Homo sapiens 2 0.7058
Peroxidase C1A P00433 PER1A_ARMRU Armoracia rusticana 2 0.7045
Genome polyprotein O92972 POLG_HCVJ4 Hepatitis C virus genotype 1b 2 0.7015

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